6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

C22H25N5O3S — CID 58677980

IUPAC6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCOc1ccc(CCc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1
InChIInChI=1S/C22H25N5O3S/c1-30-19-10-7-16(8-11-19)6-9-17-15-24-22-26-18-4-2-5-20(14-18)31(28,29)25-13-3-12-23-21(17)27-22/h2,4-5,7-8,10-11,14-15,25H,3,6,9,12-13H2,1H3,(H2,23,24,26,27)
InChIKeyNUXIGZFMEBJXIT-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.11
Rot. Bonds4

About 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (PubChem CID 58677980) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.

Molecular Properties

Compound Name6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
PubChem CID58677980
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCOc1ccc(CCc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1
InChIInChI=1S/C22H25N5O3S/c1-30-19-10-7-16(8-11-19)6-9-17-15-24-22-26-18-4-2-5-20(14-18)31(28,29)25-13-3-12-23-21(17)27-22/h2,4-5,7-8,10-11,14-15,25H,3,6,9,12-13H2,1H3,(H2,23,24,26,27)
InChIKeyNUXIGZFMEBJXIT-UHFFFAOYSA-N
XLogP3.11
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide with MolForge

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Related Compounds

6-(2,4-dimethoxyphenyl)-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11705167
6-[4-(methoxymethyl)phenyl]-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11690715
6-(4-propoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
CID 58677927
1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one
CID 58677956
N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide
CID 71034002
1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone
CID 11655042
4-[(dimethylamino)methyl]-N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71033983
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-ethylbenzenesulfonamide
CID 58696152
6-(4-ethoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
CID 11992338
1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 58751966
13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
CID 58751984
2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone
CID 58752024

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The IUPAC name of 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (CID 58677980) is 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.
What is the SMILES notation for 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The canonical SMILES for 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is COc1ccc(CCc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1.
What is the InChIKey of 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The InChIKey is NUXIGZFMEBJXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-30-19-10-7-16(8-11-19)6-9-17-15-24-22-26-18-4-2-5-20(14-18)31(28,29)25-13-3-12-23-21(17)27-22/h2,4-5,7-8,10-11,14-15,25H,3,6,9,12-13H2,1H3,(H2,23,24,26,27).
What are the key properties of 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide has a molecular weight of 439.54 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is sourced from PubChem (CID 58677980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).